c_abi

src/c_abi/xdrfile_trr.rs

@@ -0,0 +1,133 @@
+use super::xdrfile::*;
+
+
+extern "C" {
+    pub fn read_trr_natoms(
+        fn_: *const ::std::os::raw::c_char,
+        natoms: *const ::std::os::raw::c_int,
+    ) -> ::std::os::raw::c_int;
+}
+extern "C" {
+    pub fn read_trr_nframes(
+        fn_: *const ::std::os::raw::c_char,
+        nframes: *const ::std::os::raw::c_ulong, 
+    ) -> ::std::os::raw::c_int;
+}
+extern "C" {
+    pub fn read_trr(
+        xd: *mut XDRFILE,
+        natoms: ::std::os::raw::c_int,
+        step: *mut ::std::os::raw::c_int,
+        t: *mut ::std::os::raw::c_float,
+        lambda: *mut ::std::os::raw::c_float,
+        box_vec: *mut Matrix,
+        x: *mut Rvec,
+        v: *mut Rvec,
+        f: *mut Rvec,
+    ) -> ::std::os::raw::c_int;
+}
+extern "C" {
+    pub fn write_trr(
+        xd: *mut XDRFILE,
+        natoms: ::std::os::raw::c_int,
+        step: ::std::os::raw::c_int,
+        t: ::std::os::raw::c_float,
+        lambda: ::std::os::raw::c_float,
+        box_vec: *const Matrix,
+        x: *const Rvec,
+        v: *const Rvec,
+        f: *const Rvec,
+    ) -> ::std::os::raw::c_int;
+}
+
+#[cfg(test)]
+mod tests {
+
+    use super::*;
+    use std::ffi::CString;
+    use tempfile::NamedTempFile;
+
+    #[test]
+    fn test_read_trr_natoms() {
+        let path = CString::new("tests/1l2y.trr").unwrap();
+
+        let mut natoms = 0;
+        unsafe {
+            read_trr_natoms(path.as_ptr() as *const i8, &mut natoms);
+        }
+        assert!(natoms == 304);
+    }
+
+    #[test]
+    fn test_read_trr_nframes() {
+        let path = CString::new("tests/1l2y.trr").unwrap();
+        let mut nframes: u64 = 0; 
+
+        unsafe {
+            let code = read_trr_nframes(path.as_ptr() as *const i8, &mut nframes);
+            assert!(code as u32 == exdrOK);
+        }
+        assert!(nframes == 38, "{:?}", nframes);
+    }
+
+    #[test]
+    fn test_read_write_trr() {
+        let tempfile = NamedTempFile::new().unwrap();
+        let tmp_path = CString::new(tempfile.path().to_str().unwrap()).unwrap();
+
+        // write atoms to tempfile
+        let natoms: i32 = 2;
+        let time: f32 = 2.0;
+        let lambda: f32 = 1.0;
+        let step: i32 = 5;
+
+        let box_vec: Matrix = [[1.0, 2.0, 3.0], [2.0, 1.0, 3.0], [3.0, 2.0, 1.0]];
+        let x: Vec<Rvec> = vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]];
+        let v: Vec<Rvec>  = vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]];
+        let f: Vec<Rvec> = vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]];
+        
+        unsafe {
+            let mode = CString::new("w").unwrap();
+            let xdr = xdrfile_open(tmp_path.as_ptr(), mode.as_ptr());
+            let write_code = write_trr(xdr, natoms, step, time, lambda,
+                box_vec.as_ptr() as *mut Matrix,
+                x.as_ptr() as *mut Rvec,
+                v.as_ptr() as *mut Rvec,
+                f.as_ptr() as *mut Rvec);
+            assert!(write_code as u32 == exdrOK);
+            xdrfile_close(xdr); 
+        }
+
+        // read atoms from tempfile
+        let mut time2: f32 = 0.0;
+        let mut lambda2: f32 = 0.0;
+        let mut step2: i32 = 0;
+
+        let box_vec2: Matrix = [[0.0, 0.0, 0.0]; 3];
+        let x2: Vec<Rvec> = vec![[0.0, 0.0, 0.0]; 2];
+        let v2: Vec<Rvec> = vec![[0.0, 0.0, 0.0]; 2];
+        let f2: Vec<Rvec> = vec![[0.0, 0.0, 0.0]; 2];
+
+        unsafe {
+            let mode = CString::new("r").unwrap();
+            let xdr = xdrfile_open(tmp_path.as_ptr(), mode.as_ptr());
+            let read_code = read_trr(xdr, natoms, &mut step2, &mut time2,
+                &mut lambda2, box_vec2.as_ptr() as *mut Matrix,
+                x2.as_ptr() as *mut Rvec,
+                v2.as_ptr() as *mut Rvec,
+                f2.as_ptr() as *mut Rvec);
+            assert!(read_code as u32 == exdrOK);
+            xdrfile_close(xdr); 
+        }
+
+        // make sure everything is still the same
+        assert!(step2 == step);
+        assert!(time2 == time);
+        assert!(lambda == lambda2);
+        assert!(box_vec2 == box_vec);
+        assert!(x2 == x);
+        assert!(v2 == v);
+        assert!(f2 == f);
+    }
+
+}